ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garcia Padilla, Eduardo | |
| dc.date.accessioned | 2026-01-28T15:56:36Z | - |
| dc.date.available | 2026-02-04T08:29:07Z | - |
| dc.date.created | 2026-01-28T16:54:10.618897+01:00 | |
| dc.date.issued | 2026-01-28T16:54:10.618897+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/484602 | - |
| dc.description.abstract | SP_TSAB10 | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-615 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Hydride shift | |
| dc.subject | 3+2 cycloaddition | |
| dc.subject | Gold catalysis | |
| dc.subject | Asynchronicity | |
| dc.title | SP_TSAB10 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.x | |
| cml.program.other | STABLE | |
| cml.method | DFT | |
| cml.basisset | def2-tzvppd | |
| cml.basisset | def2/J | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 1 | |
| cml.energy.value | -580.76947246758709 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C15H15 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | UnderlyingKTRinAsynchronousReactions - DOI: 10.19061/iochem-bd-6-615 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/484602
Item files in Browse 
HTML5 resume (see conditions inside)